move memory allocation for atom style variable data where it belongs and cannot be skipped (48cae270) · Commits · 郑智淋 / lammps

src/compute_global_atom.cpp

+4 −6

Original line number	Diff line number	Diff line
		@@ -316,6 +316,10 @@ void ComputeGlobalAtom::compute_peratom()
		nmax = atom->nmax;
		memory->destroy(indices);
		memory->create(indices,nmax,"global/atom:indices");
		if (whichref == VARIABLE) {
		memory->destroy(varatom);
		memory->create(varatom,nmax,"global/atom:varatom");
		}
		if (nvalues == 1) {
		memory->destroy(vector_atom);
		memory->create(vector_atom,nmax,"global/atom:vector_atom");
		@@ -373,12 +377,6 @@ void ComputeGlobalAtom::compute_peratom()
		}

		} else if (whichref == VARIABLE) {
		if (atom->nmax > nmax) {
		nmax = atom->nmax;
		memory->destroy(varatom);
		memory->create(varatom,nmax,"global/atom:varatom");
		}

		input->variable->compute_atom(ref2index,igroup,varatom,1,0);
		for (i = 0; i < nlocal; i++)
		if (mask[i] & groupbit)